1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide

C42H82Br2N4O8S2 — CID 157151062

IUPAC1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide
SMILESBrCCOCCBr.CC(C)N(C(C)C)S(=O)(=O)CC12CCC(CC1(O)CN)C2(C)C.CC(C)N(C(C)C)S(=O)(=O)CC12CCC(C[C@@]1(O)CN1CCOCC1)C2(C)C
InChIInChI=1S/C21H40N2O4S.C17H34N2O3S.C4H8Br2O/c1-16(2)23(17(3)4)28(25,26)15-20-8-7-18(19(20,5)6)13-21(20,24)14-22-9-11-27-12-10-22;1-12(2)19(13(3)4)23(21,22)11-16-8-7-14(15(16,5)6)9-17(16,20)10-18;5-1-3-7-4-2-6/h16-18,24H,7-15H2,1-6H3;12-14,20H,7-11,18H2,1-6H3;1-4H2/t18?,20?,21-;;/m1../s1
InChIKeyALGKVGPGGCRPAJ-DWTXBHIBSA-N
MW995.08 g/mol
LogP6.07
Rot. Bonds17

About 1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide

1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide (PubChem CID 157151062) has the molecular formula C42H82Br2N4O8S2 and a molecular weight of 995.08 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide
PubChem CID157151062
Molecular FormulaC42H82Br2N4O8S2
Molecular Weight995.08 g/mol
Exact Mass992.39
IUPAC Name1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide
SMILESBrCCOCCBr.CC(C)N(C(C)C)S(=O)(=O)CC12CCC(CC1(O)CN)C2(C)C.CC(C)N(C(C)C)S(=O)(=O)CC12CCC(C[C@@]1(O)CN1CCOCC1)C2(C)C
InChIInChI=1S/C21H40N2O4S.C17H34N2O3S.C4H8Br2O/c1-16(2)23(17(3)4)28(25,26)15-20-8-7-18(19(20,5)6)13-21(20,24)14-22-9-11-27-12-10-22;1-12(2)19(13(3)4)23(21,22)11-16-8-7-14(15(16,5)6)9-17(16,20)10-18;5-1-3-7-4-2-6/h16-18,24H,7-15H2,1-6H3;12-14,20H,7-11,18H2,1-6H3;1-4H2/t18?,20?,21-;;/m1../s1
InChIKeyALGKVGPGGCRPAJ-DWTXBHIBSA-N
XLogP6.07
TPSA162.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.08
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide with MolForge

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Related Compounds

lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine
CID 158588954
N,N-di(propan-2-yl)-1-[(4R)-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
CID 10271567
N,N-di(propan-2-yl)-1-[(1'S,2S,4S,4'R)-4,7',7'-trimethyl-5-oxo-4-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
CID 101054650
ethyl 2-[(1S,2S,4R)-2-hydroxy-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10005694
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-morpholin-4-ylacetate
CID 4689531
ethyl (2R)-2-amino-2-[(1S,2R,4R)-1,7,7-trimethyl-2-morpholin-4-yl-2-bicyclo[2.2.1]heptanyl]acetate
CID 124747559
(2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587940
(2R)-3-amino-2-[(1R,2R,4R)-1,7,7-trimethyl-2-morpholin-4-yl-2-bicyclo[2.2.1]heptanyl]propan-1-ol
CID 129370289
ethane;2-morpholin-4-ylethyl 2-methylpropanoate
CID 156731056
1-[2-(aminomethyl)-2-methylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 115270562
[4-(morpholin-4-ylmethyl)oxan-4-yl] acetate
CID 90440424
3-amino-N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]butanamide
CID 119896490

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide?
The IUPAC name of 1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide (CID 157151062) is 1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide?
The canonical SMILES for 1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide is BrCCOCCBr.CC(C)N(C(C)C)S(=O)(=O)CC12CCC(CC1(O)CN)C2(C)C.CC(C)N(C(C)C)S(=O)(=O)CC12CCC(C[C@@]1(O)CN1CCOCC1)C2(C)C.
What is the InChIKey of 1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide?
The InChIKey is ALGKVGPGGCRPAJ-DWTXBHIBSA-N. The full InChI is InChI=1S/C21H40N2O4S.C17H34N2O3S.C4H8Br2O/c1-16(2)23(17(3)4)28(25,26)15-20-8-7-18(19(20,5)6)13-21(20,24)14-22-9-11-27-12-10-22;1-12(2)19(13(3)4)23(21,22)11-16-8-7-14(15(16,5)6)9-17(16,20)10-18;5-1-3-7-4-2-6/h16-18,24H,7-15H2,1-6H3;12-14,20H,7-11,18H2,1-6H3;1-4H2/t18?,20?,21-;;/m1../s1.
What are the key properties of 1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide?
1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide has a molecular weight of 995.08 g/mol, XLogP of 6.07, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide is sourced from PubChem (CID 157151062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).